2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile

C30H26F3N5O2 — CID 58990104

IUPAC2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESC[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCCC3C(F)(F)F)cc(-c3ccccc3C#N)c2)o1
InChIInChI=1S/C30H26F3N5O2/c1-29(35,17-19-8-3-2-4-9-19)28-37-36-26(40-28)22-14-21(24-11-6-5-10-20(24)18-34)15-23(16-22)27(39)38-13-7-12-25(38)30(31,32)33/h2-6,8-11,14-16,25H,7,12-13,17,35H2,1H3/t25?,29-/m1/s1
InChIKeyLVNLMTJAYMJHME-SNSSHHSLSA-N
MW545.57 g/mol
LogP5.86
Rot. Bonds6

About 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile

2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 58990104) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
PubChem CID58990104
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Name2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESC[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCCC3C(F)(F)F)cc(-c3ccccc3C#N)c2)o1
InChIInChI=1S/C30H26F3N5O2/c1-29(35,17-19-8-3-2-4-9-19)28-37-36-26(40-28)22-14-21(24-11-6-5-10-20(24)18-34)15-23(16-22)27(39)38-13-7-12-25(38)30(31,32)33/h2-6,8-11,14-16,25H,7,12-13,17,35H2,1H3/t25?,29-/m1/s1
InChIKeyLVNLMTJAYMJHME-SNSSHHSLSA-N
XLogP5.86
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 58990104) is 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile is C[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCCC3C(F)(F)F)cc(-c3ccccc3C#N)c2)o1.
What is the InChIKey of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is LVNLMTJAYMJHME-SNSSHHSLSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-29(35,17-19-8-3-2-4-9-19)28-37-36-26(40-28)22-14-21(24-11-6-5-10-20(24)18-34)15-23(16-22)27(39)38-13-7-12-25(38)30(31,32)33/h2-6,8-11,14-16,25H,7,12-13,17,35H2,1H3/t25?,29-/m1/s1.
What are the key properties of 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 545.57 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 58990104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).